Detailed information for compound 1257904

Basic information

Technical information
  • TDR Targets ID: 1257904
  • Name: 1-[5-tert-butyl-2-[4-[(1,1-dioxo-1,4-thiazina n-4-yl)methyl]phenyl]pyrazol-3-yl]-3-naphthal en-1-ylurea
  • MW: 531.669 | Formula: C29H33N5O3S
  • H donors: 2 H acceptors: 4 LogP: 4.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc(nn1c1ccc(cc1)CN1CCS(=O)(=O)CC1)C(C)(C)C)Nc1cccc2c1cccc2
  • InChi: 1S/C29H33N5O3S/c1-29(2,3)26-19-27(31-28(35)30-25-10-6-8-22-7-4-5-9-24(22)25)34(32-26)23-13-11-21(12-14-23)20-33-15-17-38(36,37)18-16-33/h4-14,19H,15-18,20H2,1-3H3,(H2,30,31,35)
  • InChiKey: HGTBJYRJTHMEIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-tert-butyl-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-3-yl]-3-(1-naphthyl)urea
  • 1-[5-tert-butyl-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-pyrazolyl]-3-(1-naphthyl)urea
  • 1-[5-tert-butyl-2-[4-[(1,1-diketo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-3-yl]-3-(1-naphthyl)urea
  • 1-[5-tert-butyl-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-3-yl]-3-naphthalen-1-yl-urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 1 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.009 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1827 0.1827
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3617 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3617 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.009 0.5
Loa Loa (eye worm) RNA binding protein 0.0067 0.3617 0.3617
Loa Loa (eye worm) hypothetical protein 0.0045 0.1978 0.1978
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.009 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0386 0.0839
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.009 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Brugia malayi PHD-finger family protein 0.0026 0.0574 0.0488
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.1446 0.1368
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.009 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3617 0.3559
Echinococcus multilocularis zinc finger protein 0.0021 0.0151 0.0061
Echinococcus granulosus zinc finger protein 0.0021 0.0151 0.0061
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.3329 0.3268
Loa Loa (eye worm) hypothetical protein 0.0075 0.4201 0.4201
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.009 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.1446 0.1368
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.009 0.5
Toxoplasma gondii exonuclease III APE 0.002 0.009 0.5
Schistosoma mansoni hypothetical protein 0.0022 0.0235 0.041
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.009 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3617 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1639 0.1639
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.009 0.009
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0386 0.0299
Schistosoma mansoni bromodomain containing protein 0.0067 0.3612 0.9985
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 1 1
Brugia malayi Bromodomain containing protein 0.0079 0.454 0.449
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Brugia malayi TAR-binding protein 0.0067 0.3617 0.3559
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.3329 0.3268
Brugia malayi RNA binding protein 0.0067 0.3617 0.3559
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 1 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3617 0.3617
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0386 0.0299
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0235 0.0235
Echinococcus granulosus tar DNA binding protein 0.0067 0.3617 0.3559
Brugia malayi Bromodomain containing protein 0.004 0.1634 0.1558
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.009 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.009 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3617 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3617 0.3617
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3617 1
Schistosoma mansoni zinc finger protein 0.0021 0.0151 0.0173
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3617 0.3559

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2450 nM Inhibition of p38alpha by fluoroprobe binding assay ChEMBL. 20800479

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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